1-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid

C26H20F3N3O4 — CID 67170089

About 1-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid

1-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 67170089) has the molecular formula C26H20F3N3O4 and a molecular weight of 495.46 g/mol. Its IUPAC name is 1-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 67170089
• Molecular Formula: C26H20F3N3O4
• Molecular Weight: 495.46 g/mol
• Exact Mass: 495.14
• IUPAC Name: 1-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
• SMILES: O=C(O)C1CN(Cc2ccc3c(c2)CCc2c(-c4onc(-c5ccccc5)c4C(F)(F)F)noc2-3)C1
• InChI: InChI=1S/C26H20F3N3O4/c27-26(28,29)20-21(15-4-2-1-3-5-15)30-36-24(20)22-19-9-7-16-10-14(6-8-18(16)23(19)35-31-22)11-32-12-17(13-32)25(33)34/h1-6,8,10,17H,7,9,11-13H2,(H,33,34)
• InChIKey: MLMBBUWJYGIYMC-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 92.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.46
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid (CID 67170089) is 1-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc3c(c2)CCc2c(-c4onc(-c5ccccc5)c4C(F)(F)F)noc2-3)C1.

What is the InChIKey of 1-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?

The InChIKey is MLMBBUWJYGIYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O4/c27-26(28,29)20-21(15-4-2-1-3-5-15)30-36-24(20)22-19-9-7-16-10-14(6-8-18(16)23(19)35-31-22)11-32-12-17(13-32)25(33)34/h1-6,8,10,17H,7,9,11-13H2,(H,33,34).

What are the key properties of 1-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?

1-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 495.46 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 67170089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).